Zobrazeno 1 - 10
of 183
pro vyhledávání: '"Gary, Tresadern"'
Autor:
Leonardo Medrano Sandonas, Dries Van Rompaey, Alessio Fallani, Mathias Hilfiker, David Hahn, Laura Perez-Benito, Jonas Verhoeven, Gary Tresadern, Joerg Kurt Wegner, Hugo Ceulemans, Alexandre Tkatchenko
Publikováno v:
Scientific Data, Vol 11, Iss 1, Pp 1-14 (2024)
Abstract We here introduce the Aquamarine (AQM) dataset, an extensive quantum-mechanical (QM) dataset that contains the structural and electronic information of 59,783 low-and high-energy conformers of 1,653 molecules with a total number of atoms ran
Externí odkaz:
https://doaj.org/article/3d893d555633424da5b765b5e366cd8d
Publikováno v:
Journal of Cheminformatics, Vol 16, Iss 1, Pp 1-15 (2024)
Abstract SMILES-based generative models are amongst the most robust and successful recent methods used to augment drug design. They are typically used for complete de novo generation, however, scaffold decoration and fragment linking applications are
Externí odkaz:
https://doaj.org/article/44622d5069d44a1f9b1c88371d46cc7a
Autor:
Shunzhou Wan, Agastya P. Bhati, David W. Wright, Alexander D. Wade, Gary Tresadern, Herman van Vlijmen, Peter V. Coveney
Publikováno v:
Scientific Reports, Vol 12, Iss 1, Pp 1-10 (2022)
Abstract Optimization of binding affinities for compounds to their target protein is a primary objective in drug discovery. Herein we report on a collaborative study that evaluates a set of compounds binding to ROS1 kinase. We use ESMACS (enhanced sa
Externí odkaz:
https://doaj.org/article/744cc5d27ca04034a74db693cb3d5232
Autor:
Tsehai A.J. Grell, Mark Mason, Aaron A. Thompson, Jose Carlos Gómez-Tamayo, Daniel Riley, Michelle V. Wagner, Ruth Steele, Rodrigo F. Ortiz-Meoz, Jay Wadia, Paul L. Shaffer, Gary Tresadern, Sujata Sharma, Xiaodi Yu
Publikováno v:
Heliyon, Vol 8, Iss 12, Pp e12392- (2022)
Malic enzymes (ME1, ME2, and ME3) are involved in cellular energy regulation, redox homeostasis, and biosynthetic processes, through the production of pyruvate and reducing agent NAD(P)H. Recent studies have implicated the third and least well-charac
Externí odkaz:
https://doaj.org/article/0f71dae03abd4550a60deb71f7723386
Autor:
Ana I. de Lucas, Juan A. Vega, Aránzazu García Molina, María Lourdes Linares, Gary Tresadern, Hilde Lavreysen, Daniel Oehlrich, Andrés A. Trabanco, José M. Cid
Publikováno v:
ACS Omega, Vol 6, Iss 35, Pp 22997-23006 (2021)
Externí odkaz:
https://doaj.org/article/f163c53639314ff082650d81360b53d9
Autor:
Sohaib Nizami, Val Millar, Kanisa Arunasalam, Tryfon Zarganes-Tzitzikas, David Brough, Gary Tresadern, Paul E. Brennan, John B. Davis, Daniel Ebner, Elena Di Daniel
Publikováno v:
Scientific Reports, Vol 11, Iss 1, Pp 1-12 (2021)
Abstract Inhibition of the NACHT, LRR and PYD domains-containing protein 3 (NLRP3) inflammasome has recently emerged as a promising therapeutic target for several inflammatory diseases. After priming and activation by inflammation triggers, NLRP3 for
Externí odkaz:
https://doaj.org/article/1fa617be6c444588bad302d2d3607a84
Publikováno v:
Journal of Chemical Information and Modeling. 63:2857-2865
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3f1ae9fbbba6a2937bb1b21310525f2d
https://doi.org/10.1021/acs.jcim.3c00243
https://doi.org/10.1021/acs.jcim.3c00243
Publikováno v:
Journal of Chemical Information and Modeling. 63:1776-1793
Drug discovery is accelerated with computational methods such as alchemical simulations to estimate ligand affinities. In particular, relative binding free energy (RBFE) simulations are beneficial for lead optimization. To use RBFE simulations to com
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e81c82e01618fe8313f4a890845fb6a6
https://doi.org/10.1021/acs.jcim.2c01579
https://doi.org/10.1021/acs.jcim.2c01579
Publikováno v:
F1000Research, Vol 9 (2020)
Background: Force fields are used in a wide variety of contexts for classical molecular simulation, including studies on protein-ligand binding, membrane permeation, and thermophysical property prediction. The quality of these studies relies on the q
Externí odkaz:
https://doaj.org/article/80288ae17c064e61a5e9ae1f977d4894
Autor:
Sohaib Nizami, Val Millar, Kanisa Arunasalam, Tryfon Zarganes-Tzitzikas, David Brough, Gary Tresadern, Paul E. Brennan, John B. Davis, Daniel Ebner, Elena Di Daniel
Publikováno v:
Scientific Reports, Vol 11, Iss 1, Pp 1-1 (2021)
An amendment to this paper has been published and can be accessed via a link at the top of the paper.
Externí odkaz:
https://doaj.org/article/87b5d1c433174420bb315595d76f8e3d